Related papers: Quantum dynamics of CO-H$_2$ in full dimensionalit…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
We introduce a protocol for the fast simulation of $n$-dimensional quantum systems on $n$-qubit quantum computers with tunable couplings. A mapping is given between the control parameters of the quantum computer and the matrix elements of…
Our ability to trace the star-forming molecular gas is important to our understanding of the Universe. We can trace this gas using CO emission, converting the observed CO intensity into the H$_2$ gas mass of the region using the CO-to-H$_2$…
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
This perspective offers a viewpoint on how the challenges of molecular scattering investigations of astrophysical interest have evolved in recent years. Computational progress has steadily expanded collisional databases and provided…
Resonant vibrational-excitation cross sections and rate constants for electron scattering by molecular oxygen are presented. Transitions between all 42 vibrational levels of O$_2(\textrm{X}\ ^3\Sigma_g^- $) are considered. Molecular…
Rate coefficients for collisional processes such as rotational and vibrational excitation are essential inputs in many astrophysical models. When rate coefficients are unknown, they are often estimated using known values from other systems.…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
Clathrate hydrates hold considerable promise as safe and economical materials for hydrogen storage. Here we present a quantum mechanical study of H$_2$ and D$_2$ diffusion through a hexagonal face shared by two large cages of clathrate…
Stereodynamic control of resonant molecular collisions has emerged as a new frontier in cold molecule research. Recent experimental studies have focused on weakly interacting molecular systems such as HD collisions with H$_2$, D$_2$ and He.…
Non-equilibrium vibrational dissociation of CO$_2$ at low translational-rotational temperatures $T$ is investigated computationally for conditions of microwave induced plasmas. Semi-analytic treatment of vibrational relaxation in CO$_2$ in…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
We report the derivation of rate coefficients for the rotational (de-)excitation of PO$^+$ induced by collisions with H$_2$. The calculations were performed on a four-dimensional potential energy surface, obtained on top of highly accurate…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
For studying the dynamics of a two-level system coupled to a quantum oscillator we have presented an analytical approach, the transformed rotating-wave approximation, which takes into account the effect of the counter-rotating terms but…